1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H13ClN4O2S — CID 91502580

IUPAC1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)n(C)n1
InChIInChI=1S/C16H13ClN4O2S/c1-9-7-12(20(2)19-9)8-13-14(22)18-16(24)21(15(13)23)11-5-3-10(17)4-6-11/h3-8H,1-2H3,(H,18,22,24)
InChIKeyJTWPPYBYSYOQDH-UHFFFAOYSA-N
MW360.83 g/mol
LogP2.21
Rot. Bonds2

About 1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91502580) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91502580
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)n(C)n1
InChIInChI=1S/C16H13ClN4O2S/c1-9-7-12(20(2)19-9)8-13-14(22)18-16(24)21(15(13)23)11-5-3-10(17)4-6-11/h3-8H,1-2H3,(H,18,22,24)
InChIKeyJTWPPYBYSYOQDH-UHFFFAOYSA-N
XLogP2.21
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-5-[(3-methylimidazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91044230
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CID 91329133
1-(4-chlorophenyl)-5-[(4-fluoro-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
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5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
1-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90957087
1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
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1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91598378
1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2860802
(5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2053622
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7341071
(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1357109
1-(4-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91502580) is 1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)n(C)n1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JTWPPYBYSYOQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c1-9-7-12(20(2)19-9)8-13-14(22)18-16(24)21(15(13)23)11-5-3-10(17)4-6-11/h3-8H,1-2H3,(H,18,22,24).
What are the key properties of 1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 360.83 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91502580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).